4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole

C13H11Cl2F3N2S — CID 2746127

IUPAC4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole
SMILESFC(F)(F)C1CCN(c2nc3c(Cl)cc(Cl)cc3s2)CC1
InChIInChI=1S/C13H11Cl2F3N2S/c14-8-5-9(15)11-10(6-8)21-12(19-11)20-3-1-7(2-4-20)13(16,17)18/h5-7H,1-4H2
InChIKeyQCJNXRNBKWDNGU-UHFFFAOYSA-N
MW355.21 g/mol
LogP5.38
Rot. Bonds1

About 4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole

4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole (PubChem CID 2746127) has the molecular formula C13H11Cl2F3N2S and a molecular weight of 355.21 g/mol. Its IUPAC name is 4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole
PubChem CID2746127
Molecular FormulaC13H11Cl2F3N2S
Molecular Weight355.21 g/mol
Exact Mass354.00
IUPAC Name4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole
SMILESFC(F)(F)C1CCN(c2nc3c(Cl)cc(Cl)cc3s2)CC1
InChIInChI=1S/C13H11Cl2F3N2S/c14-8-5-9(15)11-10(6-8)21-12(19-11)20-3-1-7(2-4-20)13(16,17)18/h5-7H,1-4H2
InChIKeyQCJNXRNBKWDNGU-UHFFFAOYSA-N
XLogP5.38
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.21
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole (CID 2746127) is 4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole is FC(F)(F)C1CCN(c2nc3c(Cl)cc(Cl)cc3s2)CC1.
What is the InChIKey of 4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole?
The InChIKey is QCJNXRNBKWDNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2F3N2S/c14-8-5-9(15)11-10(6-8)21-12(19-11)20-3-1-7(2-4-20)13(16,17)18/h5-7H,1-4H2.
What are the key properties of 4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole?
4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole has a molecular weight of 355.21 g/mol, XLogP of 5.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 2746127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).